Purchase of Departmental Beowulf Cluster for Computational Chemistry

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With support from the Chemistry Research Instrumentation and Facilities (CRIF) Program, the Department of Chemistry at the University of Pennsylvania will acquire a Departmental Beowulf Cluster for Computational Chemistry. This equipment will enhance research in the following areas: a) polyborane catalysis and coordination chemistry (Sneddon); b) computational methods for combinatorial protein design and protein folding (Saven); c) computational methods in the development of ligands for asymmetric synthesis (Kozlowski); d) dynamics of water molecules in anion solvation shells (Klein); e) the role of structure and conformational change in biological electron and ion transport (Blasie); and f) correlating alloy chemistry with metallic glass formation (Rappe).A cluster of fast, modern computer workstations is vital to serving the computing needs of active research departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing. These studies will have a significant impact in a number of areas, including development of more efficient catalysts, biochemistry and materials sciences.